(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 5d82c937-c4b9-4805-800c-f62fdb095869 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)/C=C/CO |
| InChI | InChI=1S/C32H42O16/c1-42-19-10-15(5-6-18(19)45-32-28(41)26(39)24(37)22(12-35)47-32)29-17(13-44-31-27(40)25(38)23(36)21(11-34)46-31)16-8-14(4-3-7-33)9-20(43-2)30(16)48-29/h3-6,8-10,17,21-29,31-41H,7,11-13H2,1-2H3/b4-3+/t17-,21-,22-,23-,24-,25+,26+,27-,28-,29+,31-,32-/m1/s1 |
| InChI Key | SLTFRIVPWOFMPR-PCUKYLCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O16 |
| Molecular Weight | 682.70 g/mol |
| Exact Mass | 682.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/66453cc0-8572-11ee-8333-332d62caa5cf.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.06% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.37% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.39% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.81% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.98% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.59% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.28% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Verbascum thapsus |
| PubChem | 15736506 |
| LOTUS | LTS0251855 |
| wikiData | Q105255626 |